[[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C22H29F4N8O15P3 — CID 121487689

About [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487689) has the molecular formula C22H29F4N8O15P3 and a molecular weight of 814.43 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121487689
• Molecular Formula: C22H29F4N8O15P3
• Molecular Weight: 814.43 g/mol
• Exact Mass: 814.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=Nc1c(F)c(F)c(CNNCCCCCC(=O)Nc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)c(F)c1F
• InChI: InChI=1S/C22H29F4N8O15P3/c23-14-10(15(24)17(26)18(16(14)25)32-33-27)8-29-28-6-3-1-2-4-13(35)30-12-5-7-34(22(38)31-12)21-20(37)19(36)11(47-21)9-46-51(42,43)49-52(44,45)48-50(39,40)41/h5,7,11,19-21,28-29,36-37H,1-4,6,8-9H2,(H,42,43)(H,44,45)(H2,39,40,41)(H,30,31,35,38)/t11-,19-,20-,21-/m1/s1
• InChIKey: OMAUGIFVBNLAOI-JEWSRIHYSA-N
• XLogP: 1.50
• TPSA: 346.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.43
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487689) is [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=Nc1c(F)c(F)c(CNNCCCCCC(=O)Nc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)c(F)c1F.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is OMAUGIFVBNLAOI-JEWSRIHYSA-N. The full InChI is InChI=1S/C22H29F4N8O15P3/c23-14-10(15(24)17(26)18(16(14)25)32-33-27)8-29-28-6-3-1-2-4-13(35)30-12-5-7-34(22(38)31-12)21-20(37)19(36)11(47-21)9-46-51(42,43)49-52(44,45)48-50(39,40)41/h5,7,11,19-21,28-29,36-37H,1-4,6,8-9H2,(H,42,43)(H,44,45)(H2,39,40,41)(H,30,31,35,38)/t11-,19-,20-,21-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 814.43 g/mol, XLogP of 1.50, 19 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[4-[6-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)methyl]hydrazinyl]hexanoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).